Details of the Drug

General Information of Drug (ID: DMGS4QH)

Drug Name
Methacholine Chloride
Synonyms
Methacholine; methacholine; Acetylmethylcholine; Methacholin; Mecholine; Mecholin; Provocholine; Methacholinum; beta-Methylacetylcholine; 55-92-5; Choline, acetyl-beta-methyl-; Acetyl-beta-methylcholine; BRN 1769932; CHEBI:6804; 1-Propanaminium, 2-(acetyloxy)-N,N,N-trimethyl-; AMMONIUM, (2-HYDROXYPROPYL)TRIMETHYL-, ACETATE (ESTER); 2-acetyloxypropyl(trimethyl)azanium; C8H18NO2; AC1Q5XYD; AC1L1COQ; Prestwick2_000759; Prestwick0_000759; Prestwick3_000759; Prestwick1_000759; CHEMBL978; 2-(acetyloxy)-n,n,n-trimethylpropan-1-aminium; METHACHOLINE
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Approved [1]
bronchial hyperreactivity CB40 Approved [2]
Affected Organisms
Humans and other mammals
ATC Code
V04CX03: Methacholine Chloride
V04CX: Other diagnostic agents
V04C: OTHER DIAGNOSTIC AGENTS
V04: DIAGNOSTIC AGENTS
V: VARIOUS
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 195.69
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 3
Chemical Identifiers
Formula
C8H18ClNO2
IUPAC Name
2-acetyloxypropyl(trimethyl)azanium;chloride
Canonical SMILES
CC(C[N+](C)(C)C)OC(=O)C.[Cl-]
InChI
InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
InChIKey
JHPHVAVFUYTVCL-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
6114
ChEBI ID
CHEMBL1200764
CAS Number
62-51-1
UNII
03V657ZD3V
DrugBank ID
DB06709
TTD ID
D04MWJ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Inhibitor [3]
Muscarinic acetylcholine receptor M3 (CHRM3) TTQ13Z5 ACM3_HUMAN Modulator [4]
Muscarinic acetylcholine receptor M4 (CHRM4) TTQ3JTF ACM4_HUMAN Inhibitor [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Low affinity immunoglobulin epsilon Fc receptor (FCER2) OTU40XWZ FCER2_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Asthma
ICD Disease Classification CA23
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Muscarinic acetylcholine receptor M2 (CHRM2) DTT CHRM2 4.61E-07 -0.59 -0.73
Muscarinic acetylcholine receptor M3 (CHRM3) DTT CHRM3 4.61E-07 -0.59 -0.73
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7438).
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
3 6beta-Acetoxynortropane: a potent muscarinic agonist with apparent selectivity toward M2-receptors. J Med Chem. 1998 Jun 4;41(12):2047-55.
4 Muscarinic M3-receptors mediate cholinergic synergism of mitogenesis in airway smooth muscle. Am J Respir Cell Mol Biol. 2003 Feb;28(2):257-62.
5 Soluble CD23 and interleukin-1 receptor antagonist in human asthmatics following antigen challenge. J Asthma. 2005 Feb;42(1):73-6. doi: 10.1081/jas-200044761.